GENERAL INFO

Title: 000276527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.713221690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 0.0033 2.2239 2.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8609 -83.0711 -101.2719 0.0052 0.3190 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -633.713221553 Eh
Zero-point correction 0.257829 Eh
Thermal correction to Energy 0.274006 Eh
Thermal correction to Enthalpy 0.274950 Eh
Thermal correction to Gibbs Free Energy 0.213182 Eh
Sum of electronic and zero-point Energies -633.455393 Eh
Sum of electronic and thermal Energies -633.439216 Eh
Sum of electronic and thermal Enthalpies -633.438271 Eh
Sum of electronic and thermal Free Energies -633.500039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 -0.0230 -2.2240 2.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8822 -83.0763 -101.3816 0.0144 0.3617 -0.3263

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